Crystallography Open Database

Information card for entry 7225250

Preview

Coordinates	7225250.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9,10-Dimethyl-2,3,6,7-tetra-hydroxytriptycene 1,4-dioxane solvate
Formula	C26 H26 O6
Calculated formula	C26 H26 O6
SMILES	c12cc(c(cc1C1(c3c(cc(c(c3)O)O)C2(c2ccccc12)C)C)O)O.O1CCOCC1
Title of publication	Highly porous hydrogen-bond networks from a triptycene-based catechol
Authors of publication	Greatorex, Sam; Halcrow, Malcolm A.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	25
Pages of publication	4695
a	9.6831 ± 0.0002 Å
b	11.9425 ± 0.0002 Å
c	18.3518 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2122.21 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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